3-{2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 629411
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-14-15(2)20-13-21-18(14)23-10-7-22(8-11-23)9-12-24-16-5-3-4-6-17(16)26-19(24)25/h3-6,13H,7-12H2,1-2H3
• InChIKey: LWMUYZBSRZZCCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-{2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2-one
• 别名: 3-{2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5773919
• LogD (pH = 7.4): 2.1424534
• Log P: 2.2683158
• 摩尔折射率: 100.5583 cm^3
• 极化性: 37.63066 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.69
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 4